2-[(4-methoxyphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 491527
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)c1cc2oc(nc2cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C24H26N4O3/c1-16(2)28(15-22-25-11-12-27(22)3)24(29)18-7-10-20-21(14-18)31-23(26-20)13-17-5-8-19(30-4)9-6-17/h5-12,14,16H,13,15H2,1-4H3
• InChIKey: HJWMLPAXXGCLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-isopropyl-2-[(4-methoxyphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-isopropyl-2-(4-methoxybenzyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5453777
• LogD (pH = 7.4): 3.0761693
• Log P: 3.0938196
• 摩尔折射率: 118.1792 cm^3
• 极化性: 46.062477 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.06
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5